WebMO Job Summary

125033: Singlet imidazolin-2-ylidene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C3H4N2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -226.245800364 Hartree
ZPE 0.071126 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -226.170844 Hartree
Enthalpy -226.169900 Hartree
Free Energy -226.200312 Hartree
Cv 13.864 cal/mol-K
Entropy 64.006 cal/mol-K
Dipole Moment 3.0310 Debye
Server batch (127472)
CPU time 477.5 sec

Geometry Sequence Energies

Step Energy  
0 -226.196771107  
1 -226.231148320  
2 -226.245235974  
3 -226.245777025  
4 -226.245799033  
5 -226.245800364  
6 -226.245800364  
7 -226.245800364  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.68836 0.32316890374
b 9.41243 0.31396486966
c 4.77420 0.15925017033

Partial Charges

Atom Symbol Charge
1 N -0.201160  
2 C -0.197921  
3 N -0.201160  
4 C -0.069471  
5 C -0.069471  
6 H 0.107099  
7 H 0.107099  
8 H 0.262492  
9 H 0.262492  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 566.2932 31.9897
2 A2 607.5323 0.0000
3 A2 662.4485 0.0000
4 B1 686.4179 0.2846
5 B1 732.6839 195.7550
6 A2 814.4157 0.0000
7 A1 923.9371 3.3104
8 B2 932.4427 4.5986
9 B2 1034.8958 25.2846
10 A1 1080.7215 4.6420
11 A1 1113.1075 9.9464
12 A1 1170.6947 0.0057
13 B2 1195.8379 0.6161
14 B2 1382.2955 3.1734
15 B2 1400.5030 2.9108
16 A1 1428.2719 39.3175
17 A1 1611.0613 1.8329
18 B2 3260.5812 0.4032
19 A1 3280.4772 0.6479
20 B2 3667.1944 122.0043
21 A1 3668.7477 14.0394
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.